1-N,1-N-diethyl-4-N-(2-phenoxyethyl)benzene-1,4-diamine

• ChemBase ID: 29615
• Molecular Formular: C18H24N2O
• Molecular Mass: 284.39596
• Monoisotopic Mass: 284.1888634
• SMILES: c1(N(CC)CC)ccc(NCCOc2ccccc2)cc1
• Canonical SMILES: CCN(c1ccc(cc1)NCCOc1ccccc1)CC
• InChI: InChI=1S/C18H24N2O/c1-3-20(4-2)17-12-10-16(11-13-17)19-14-15-21-18-8-6-5-7-9-18/h5-13,19H,3-4,14-15H2,1-2H3
• InChIKey: DTSXWDNQWJERTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N,1-N-diethyl-4-N-(2-phenoxyethyl)benzene-1,4-diamine
• IUPAC Traditional name: 1-N,1-N-diethyl-4-N-(2-phenoxyethyl)benzene-1,4-diamine
• Synonyms: N1,N1-diethyl-N4-(2-phenoxyethyl)-1,4-benzenediamine

Database IDs

• MDL Number: MFCD03210893
• PubChem SID: 160992922
• PubChem CID: 28308963

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9762774
• LogD (pH = 7.4): 3.5778556
• Log P: 3.9117334
• Molar Refractivity: 90.7298 cm^3
• Polarizability: 33.96054 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false